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Updated: Dec 11, 2025

Negative Additive Manufacturing of Complex Shaped Boron Carbides

Negative Additive Manufacturing of Complex Shaped Boron Carbides

Published on: September 18, 2018

A new BaCa(CO₃)₂ polymorph.

Dominik Spahr¹, Lkhamsuren Bayarjargal¹, Victor Vinograd²

¹Institute of Geosciences, Crystallography, Frankfurt, Germany.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials

|August 25, 2020

Summary

This summary is machine-generated.

A new C2 phase polymorph of barium calcium double carbonate (BaCa(CO3)2) was synthesized and characterized. This discovery corrects previous misidentifications and impacts radioactive isotope retention studies.

Keywords:

BaCa(CO3)2 Raman spectroscopy Rietveld refinement X-ray powder diffraction barytocalcite density functional theory

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Area of Science:

Mineralogy and Crystallography
Materials Science
Geochemistry

Background:

Barium calcium double carbonate (BaCa(CO3)2) exists in several polymorphs, including barytocalcite, paralstonite, and alstonite.
Accurate structural identification is crucial for understanding material properties and applications, such as radioactive waste immobilization.

Purpose of the Study:

To synthesize and characterize a new polymorph of BaCa(CO3)2.
To elucidate the crystal structure of the new polymorph using computational and experimental methods.
To re-evaluate previous findings based on misidentified synthesis products.

Main Methods:

Synthesis of the new BaCa(CO3)2 polymorph.
Density-functional-theory-based (DFT-based) model calculations for structure determination.
Rietveld analysis of X-ray powder diffraction data for structural refinement.
Raman spectroscopy for further characterization.

Main Results:

A new monoclinic polymorph (space group C2) of BaCa(CO3)2, termed the 'C2 phase', was successfully synthesized.
The crystal structure of the C2 phase was determined, revealing significant differences from known polymorphs.
Unit-cell parameters: a = 6.6775(5), b = 5.0982(4), c = 4.1924(3) Å, β = 109.259(1)°.

Conclusions:

The synthesis and structural characterization of the C2 phase of BaCa(CO3)2 represent a significant advancement in understanding this double carbonate system.
Previous studies misidentified synthesis products, necessitating a re-evaluation of barytocalcite's suitability for radioactive isotope retention.
This work highlights the importance of accurate structural determination in materials science and geochemistry.